(2S,4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2λ5-dioxaphosphepane 2-oxide

C16H16BrO4P — CID 10915953

IUPAC(2S,4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2λ5-dioxaphosphepane 2-oxide
SMILESO=[P@]1(Oc2ccccc2)OCC[C@@H](Br)[C@H](c2ccccc2)O1
InChIInChI=1S/C16H16BrO4P/c17-15-11-12-19-22(18,20-14-9-5-2-6-10-14)21-16(15)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16+,22-/m1/s1
InChIKeyLCNVOWRMEHCBSA-ZMPRRUGASA-N
MW383.18 g/mol
LogP5.12
Rot. Bonds3

About (2S,4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2λ5-dioxaphosphepane 2-oxide

(2S,4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2λ5-dioxaphosphepane 2-oxide (PubChem CID 10915953) has the molecular formula C16H16BrO4P and a molecular weight of 383.18 g/mol. Its IUPAC name is (2S,4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2λ5-dioxaphosphepane 2-oxide.

Molecular Properties

Compound Name(2S,4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2λ5-dioxaphosphepane 2-oxide
PubChem CID10915953
Molecular FormulaC16H16BrO4P
Molecular Weight383.18 g/mol
Exact Mass382.00
IUPAC Name(2S,4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2λ5-dioxaphosphepane 2-oxide
SMILESO=[P@]1(Oc2ccccc2)OCC[C@@H](Br)[C@H](c2ccccc2)O1
InChIInChI=1S/C16H16BrO4P/c17-15-11-12-19-22(18,20-14-9-5-2-6-10-14)21-16(15)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16+,22-/m1/s1
InChIKeyLCNVOWRMEHCBSA-ZMPRRUGASA-N
XLogP5.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.18
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S,4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2λ5-dioxaphosphepane 2-oxide with MolForge

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Related Compounds

4,5-dimethyl-2-phenoxy-1,3,2λ5-dioxaphospholane 2-oxide
CID 23418629
(4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2-dioxaphosphepane
CID 11824723
3-phenoxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide
CID 13459942
(2R,4R)-4-methyl-2-phenoxy-1,3,2λ5-oxazaphosphinane 2-oxide
CID 125493267
(2S,4R)-4-methyl-2-phenoxy-1,3,2λ5-oxazaphosphinane 2-oxide
CID 125493266
4-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-N,N-dihydroxyaniline
CID 59603063
4,4,5,5-tetramethyl-2-phenoxy-1,3,2λ5-dioxaphospholane 2-oxide
CID 23416155
(3,9-dioxo-3-phenoxy-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecan-9-yl)-phenylazanide
CID 171069326
(1S,2R,6R,8R,9R,11S)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide
CID 25188250
(1S,2R,6R,8R,9S,11R)-9-(4-methoxyphenyl)-4,4-dimethyl-11-phenoxy-3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane 11-oxide
CID 25188812
2-hydroxy-4-phenoxy-1,3,2λ5-dioxaphosphocane 2-oxide
CID 142743096
2-phenoxy-2-sulfanylidene-1,3,2lambda5-dioxaphosphinane
CID 13308395

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2λ5-dioxaphosphepane 2-oxide?
The IUPAC name of (2S,4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2λ5-dioxaphosphepane 2-oxide (CID 10915953) is (2S,4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2λ5-dioxaphosphepane 2-oxide.
What is the SMILES notation for (2S,4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2λ5-dioxaphosphepane 2-oxide?
The canonical SMILES for (2S,4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2λ5-dioxaphosphepane 2-oxide is O=[P@]1(Oc2ccccc2)OCC[C@@H](Br)[C@H](c2ccccc2)O1.
What is the InChIKey of (2S,4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2λ5-dioxaphosphepane 2-oxide?
The InChIKey is LCNVOWRMEHCBSA-ZMPRRUGASA-N. The full InChI is InChI=1S/C16H16BrO4P/c17-15-11-12-19-22(18,20-14-9-5-2-6-10-14)21-16(15)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2/t15-,16+,22-/m1/s1.
What are the key properties of (2S,4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2λ5-dioxaphosphepane 2-oxide?
(2S,4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2λ5-dioxaphosphepane 2-oxide has a molecular weight of 383.18 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-bromo-2-phenoxy-4-phenyl-1,3,2λ5-dioxaphosphepane 2-oxide is sourced from PubChem (CID 10915953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).